3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride

C17H29Cl2N3OS — CID 120503508

IUPAC3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(CCN2CCSCC2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3OS.2ClH/c1-13(14(2)18)17(21)19-16-5-3-15(4-6-16)7-8-20-9-11-22-12-10-20;;/h3-6,13-14H,7-12,18H2,1-2H3,(H,19,21);2*1H
InChIKeyCGLASOGLVPMOPH-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.04
Rot. Bonds6

About 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride

3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride (PubChem CID 120503508) has the molecular formula C17H29Cl2N3OS and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
PubChem CID120503508
Molecular FormulaC17H29Cl2N3OS
Molecular Weight394.41 g/mol
Exact Mass393.14
IUPAC Name3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(CCN2CCSCC2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3OS.2ClH/c1-13(14(2)18)17(21)19-16-5-3-15(4-6-16)7-8-20-9-11-22-12-10-20;;/h3-6,13-14H,7-12,18H2,1-2H3,(H,19,21);2*1H
InChIKeyCGLASOGLVPMOPH-UHFFFAOYSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
CID 119869844
3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride
CID 120504393
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 86796852
1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95304132
N-[1-oxo-1-[4-(2-thiomorpholin-4-ylethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 49058408
1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606653
3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119869842
3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]benzamide;dihydrochloride
CID 119869864
N-(2-methylphenyl)-2-[4-(2-thiomorpholin-4-ylethyl)anilino]propanamide
CID 48947382
4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 56565687
3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
CID 120502947

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride (CID 120503508) is 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride is CC(N)C(C)C(=O)Nc1ccc(CCN2CCSCC2)cc1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride?
The InChIKey is CGLASOGLVPMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.2ClH/c1-13(14(2)18)17(21)19-16-5-3-15(4-6-16)7-8-20-9-11-22-12-10-20;;/h3-6,13-14H,7-12,18H2,1-2H3,(H,19,21);2*1H.
What are the key properties of 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride?
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride has a molecular weight of 394.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 120503508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).